MMsINC Database Search


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MMsINC code: MMs00671315

Type: Neutral
Formula: C₂₂H₁₉ClN₄O

SMILES:

Clc1cc(ccc1C(=O)Nc1cc2nn(nc2cc1)-c1ccc(cc1)CC)C

InChI:

InChI=1/C22H19ClN4O/c1-3-15-5-8-17(9-6-15)27-25-20-11-7-16(13-21(20)26-27)24-22(28)18-10-4-14(2)12-19(18)23/h4-13H,3H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.477 kcal/mol

Physical Properties
Molecular Weight: 390.874 g/mol	logS: -7.04187	SlogP: 5.19699	Reactive groups: 0

Topological Properties
Globularity: 0.0103908	Sterimol/B1: 2.21614	Sterimol/B2: 3.04989	Sterimol/B3: 4.02042
Sterimol/B4: 5.61103	Sterimol/L: 22.999

Surface and Volume Properties
Accessible surface: 671.717	Positive charged surface: 356.905	Negative charged surface: 314.812	Volume: 365.875
Hydrophobic surface: 578.075	Hydrophilic surface: 93.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.